5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile

C21H17N9O3S — CID 16719411

IUPAC5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(-c2nc(C)nc3c2C(c2ccc([N+](=O)[O-])cc2)c2c(n[nH]c2C)O3)c(N)c1C#N
InChIInChI=1S/C21H17N9O3S/c1-9-14-15(11-4-6-12(7-5-11)30(31)32)16-18(29-17(23)13(8-22)21(28-29)34-3)24-10(2)25-19(16)33-20(14)27-26-9/h4-7,15H,23H2,1-3H3,(H,26,27)
InChIKeyWSJCRHDESYIVIG-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.37
Rot. Bonds4

About 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile

5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 16719411) has the molecular formula C21H17N9O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile
PubChem CID16719411
Molecular FormulaC21H17N9O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(-c2nc(C)nc3c2C(c2ccc([N+](=O)[O-])cc2)c2c(n[nH]c2C)O3)c(N)c1C#N
InChIInChI=1S/C21H17N9O3S/c1-9-14-15(11-4-6-12(7-5-11)30(31)32)16-18(29-17(23)13(8-22)21(28-29)34-3)24-10(2)25-19(16)33-20(14)27-26-9/h4-7,15H,23H2,1-3H3,(H,26,27)
InChIKeyWSJCRHDESYIVIG-UHFFFAOYSA-N
XLogP3.37
TPSA174.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile with MolForge

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Related Compounds

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CID 672885
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
4-(4-methoxyphenyl)-N,3-dimethyl-5-nitro-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 102138517
6-amino-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 54752600
6-amino-3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4287209
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
CID 689131
5-(aminomethyl)-3-methyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 170875522
6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3739288

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile (CID 16719411) is 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile is CSc1nn(-c2nc(C)nc3c2C(c2ccc([N+](=O)[O-])cc2)c2c(n[nH]c2C)O3)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is WSJCRHDESYIVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O3S/c1-9-14-15(11-4-6-12(7-5-11)30(31)32)16-18(29-17(23)13(8-22)21(28-29)34-3)24-10(2)25-19(16)33-20(14)27-26-9/h4-7,15H,23H2,1-3H3,(H,26,27).
What are the key properties of 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 475.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 16719411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).